Vibrational spectra, normal coordinate analysis and thermodynamics of 2-chloro-5-nitrobenzonitrile

被引：0

作者：

Rastogi, V. K. ^{[1
]}

Singhal, Surabhi ^{[1
]}

Kumar, A. Pavan ^{[2
]}

Rao, G. Ramana ^{[3
]}

Palafox, M. A. ^{[4
]}

Kostova, Irena ^{[5
]}

机构：

[1] CCS Univ, Dept Phys, Meerut 250004, Uttar Pradesh, India

[2] Kakatiya Univ, Dept Phys, Univ Coll, Warangal 506009, Andhra Pradesh, India

[3] Eritrea Inst Technol, Dept Phys, Asmera, Eritrea

[4] Univ Complutense, Fac Ciencias Quim, Dept Quim Fis 1, E-28040 Madrid, Spain

[5] Med Univ, Fac Pharm, Sofia 1000, Bulgaria

来源：

INDIAN JOURNAL OF PURE & APPLIED PHYSICS | 2009年 / 47卷 / 12期

关键词：

Vibrational spectra; Normal coordinate analysis; Thermodynamics; Nitrobenzonitrile; AB-INITIO CALCULATIONS; SUBSTITUTED BENZONITRILES; FORCE-CONSTANTS; TRISUBSTITUTED BENZENES; ABSORPTION-SPECTRA; RAMAN-SPECTRA; NORMAL-MODES; LASER RAMAN; IR-SPECTRA; TRANSFERABILITY;

D O I：

暂无

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The laser Raman (0-3500 cm(-1)) and FTIR (200-4000 cm(-1)) spectra (Nujol, KBr, liquid and vapour) of 2-chloro-5-nitrobenzonitrile have been recorded. A zero-order normal coordinate analysis has been made for the molecule using force constants derived earlier. On the basis of potential energy distributions and eigen vectors unambiguous vibrational assignments have been made for all the fundamentals of the molecule. The ideal gas state thermodynamic functions of the molecule are also computed in the temperature range 200-1500 K by utilizing the observed fundamental frequencies assuming rigid-rotor harmonic oscillator approximation.

引用

页码：844 / 851

页数：8

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